Intrinsic point defects in CuInSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>and CuGaSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>as seen via screened-exchange hybrid density functional theory

Pohl, Johan; Albe, Karsten

doi:10.1103/physrevb.87.245203

Cited by 153 publications

(161 citation statements)

References 121 publications

Supporting

Mentioning

135

Contrasting

Order By: Relevance

“…[9] Especially, we also found two charge transition levels within the band gap for Cu In and two acceptor levels for V In . The small shifts in the transition levels between different works can be explained by different supercell sizes and different finite-size correction schemes used.…”

Section: Defect Formation Energiessupporting

confidence: 51%

“…[33] Oikkonen et al [10] and Bekaert et al [11] did not report on transition levels for Cu In and V In at all, in contrast to our results and to those by Yee et al, [13] by Huang et al, [12] as well as to those by Pohl and Albe. [9] In comparison with other results, those by Huang et al [12] showed the strongest tendency toward deep states inside the band gap, which may reflect the largest Hartree-Fock exchange fraction of 30% used in their HSE06 functional calculations. Increasing this fraction results in more localized single-electron states.…”

Section: Defect Formation Energiesmentioning

confidence: 69%

“…It has been found that the 64-atom supercell cannot correctly accommodate localized states in the band gap near the band edges. [9] This may be the main reason for the deviation of the 64-atom supercell results from the other, better-converged ones in Figure 3. By contrast, it is gratifying to note that the 128-atom supercell performs well in spite of its highly rectangular shape with 90° angles (see Table 4).…”

Section: Supercell Shape and Sizementioning

confidence: 94%

“…[22] Next, as a more realistic test case we show in Figure 3 Table 3. Point M corresponds to point A in Figure 1 in the paper by Pohl and Albe [9] and it is used in comparisons below. wileyonlinelibrary.com using different supercells and the FNV correction.…”

Section: Supercell Shape and Sizementioning

confidence: 99%

“…[6] A plethora of studies concerning defects in CuInSe 2 and CuGaSe 2 has been published over the last two decades. [7][8][9][10][11][12][13] The most recent DFT investigations have employed hybrid functionals, which can overcome the energy band gap problem plaguing the older studies and can thus also provide information about the defect level positions within the band gap. [9][10][11][12][13] The results of different calculations agree well with respect to general trends in formation energies of the most important defects, such as the copper vacancy (V Cu ), indium antisite on copper place (In Cu ), and copper interstitial (Cu int ).…”

mentioning

confidence: 99%

See 4 more Smart Citations

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

Malitckaya

Komsa

Havu

et al. 2017

Adv Elect Materials

View full text Add to dashboard Cite

as the composition of the sample changes from Cu-rich to Cu-poor, so that in the Cupoor samples only one peak is detected. Although only the Cu-poor material is important for actual devices Cu-rich samples give indispensable information for defect identification.First-principles calculations based on the density functional theory (DFT) can be used to obtain important, complementary information about point defects such as formation energies and charge transition levels. [6] A plethora of studies concerning defects in CuInSe 2 and CuGaSe 2 has been published over the last two decades. [7][8][9][10][11][12][13] The most recent DFT investigations have employed hybrid functionals, which can overcome the energy band gap problem plaguing the older studies and can thus also provide information about the defect level positions within the band gap. [9][10][11][12][13] The results of different calculations agree well with respect to general trends in formation energies of the most important defects, such as the copper vacancy (V Cu ), indium antisite on copper place (In Cu ), and copper interstitial (Cu int ). However, the results differ in some important cases. For instance, there are clearly different values for the ionization levels within the band gap for the copper antisite on the indium place (Cu In ) and indium vacancy (V In ). Based on the formation energy calculations, V Cu and Cu In are abundant acceptors, and are most probably responsible for some of the above-mentioned PL peaks, but it is unclear whether any native defect can be responsible for the third acceptor level.One important goal of the present work was to gain a perspective on the present unsatisfactory situation in modeling point defects in CIGSe and to approach the ultimate accuracy by which DFT is able to predict the properties of bulk crystalline materials. [14] First we carried out a detailed benchmarking of the first-principles computational scheme used. We checked effects due to the supercell size and shape, as well as those of the finite-size supercell correction scheme. We used also two very different implementations of the first-principles DFT method, which differ in describing valence-core electron interaction and electron wave functions (see below). After finding the computational parameters yielding accurate results, we calculated formation energies and charge transition levels for different acceptor candidates in CuInSe 2 . By carefully considering the relevant chemical potential limits, we were able to draw conclusions about the abundances of different defects. In addition to simple native defects, we have also considered a set of complexes formed by them. Our paper is organized as follows.

show abstract

Section: Defect Formation Energiessupporting

confidence: 51%

Section: Defect Formation Energiesmentioning

confidence: 69%

Section: Supercell Shape and Sizementioning

confidence: 94%

Section: Supercell Shape and Sizementioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

Malitckaya

Komsa

Havu

et al. 2017

Adv Elect Materials

View full text Add to dashboard Cite

show abstract

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds

Yuan

Chen

Xiang

et al. 2015

Adv Funct Materials

321

367

View full text Add to dashboard Cite

Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se₂ Thin‐Film Solar Cells

et al. 2022

View full text Add to dashboard Cite

Growth of Cu(In,Ga)Se2 (CIGS) absorbers under Cu‐poor conditions gives rise to incorporation of numerous defects into the bulk, whereas the same absorber grown under Cu‐rich conditions leads to a stoichiometric bulk with minimum defects. This suggests that CIGS absorbers grown under Cu‐rich conditions are more suitable for solar cell applications. However, the CIGS solar cell devices with record efficiencies have all been fabricated under Cu‐poor conditions, despite the expectations. Therefore, in the present work, both Cu‐poor and Cu‐rich CIGS cells are investigated, and the superior properties of the internal interfaces of the Cu‐poor CIGS cells, such as the p–n junction and grain boundaries, which always makes them the record‐efficiency devices, are shown. More precisely, by employing a correlative microscopy approach, the typical fingerprints for superior properties of internal interfaces necessary for maintaining a lower recombination activity in the cell is discovered. These are a Cu‐depleted and Cd‐enriched CIGS absorber surface, near the p–n junction, as well as a negative Cu factor (∆β) and high Na content (>1.5 at%) at the grain boundaries. Thus, this work provides key factors governing the device performance (efficiency), which can be considered in the design of next‐generation solar cells.

show abstract

Intrinsic point defects in CuInSe2and CuGaSe2as seen via screened-exchange hybrid density functional theory

Cited by 153 publications

References 121 publications

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds

Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se₂ Thin‐Film Solar Cells

Contact Info

Product

Resources

About

Intrinsic point defects in CuInSe2and CuGaSe2as seen via screened-exchange hybrid density functional theory

Cited by 153 publications

References 121 publications

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe2

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe2

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds

Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se2 Thin‐Film Solar Cells

Contact Info

Product

Resources

About

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe₂

Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se₂ Thin‐Film Solar Cells